3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C44H64N4O8S2 — CID 159939176

IUPAC3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@@H](O)C1.Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/2C22H32N2O4S/c2*1-14-5-6-15(11-18(14)29(27,28)24-10-8-17(25)13-24)19(26)23-20-21(2,3)16-7-9-22(20,4)12-16/h2*5-6,11,16-17,20,25H,7-10,12-13H2,1-4H3,(H,23,26)/t16-,17+,20?,22-;16-,17-,20?,22-/m11/s1
InChIKeyOAQOLQAKFMGAEO-RYTJNHGNSA-N
MW841.15 g/mol
LogP5.39
Rot. Bonds8

About 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 159939176) has the molecular formula C44H64N4O8S2 and a molecular weight of 841.15 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID159939176
Molecular FormulaC44H64N4O8S2
Molecular Weight841.15 g/mol
Exact Mass840.42
IUPAC Name3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@@H](O)C1.Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@H](O)C1
InChIInChI=1S/2C22H32N2O4S/c2*1-14-5-6-15(11-18(14)29(27,28)24-10-8-17(25)13-24)19(26)23-20-21(2,3)16-7-9-22(20,4)12-16/h2*5-6,11,16-17,20,25H,7-10,12-13H2,1-4H3,(H,23,26)/t16-,17+,20?,22-;16-,17-,20?,22-/m11/s1
InChIKeyOAQOLQAKFMGAEO-RYTJNHGNSA-N
XLogP5.39
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 159939176) is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@@H](O)C1.Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@H](O)C1.
What is the InChIKey of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is OAQOLQAKFMGAEO-RYTJNHGNSA-N. The full InChI is InChI=1S/2C22H32N2O4S/c2*1-14-5-6-15(11-18(14)29(27,28)24-10-8-17(25)13-24)19(26)23-20-21(2,3)16-7-9-22(20,4)12-16/h2*5-6,11,16-17,20,25H,7-10,12-13H2,1-4H3,(H,23,26)/t16-,17+,20?,22-;16-,17-,20?,22-/m11/s1.
What are the key properties of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 841.15 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 159939176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).